These are all licensed with the MIT open source license and available on my GitHub:
Several functions for featurizing molecules can be found here. The API is not fully standardized yet. Please contact me if you have questions and/or comments.
I have released several software packages from my Ph.D. research:
A Python package for fitting dielectric or infrared spectra with an arbitrary number of Debye, damped oscillator, and other lineshape functions.
Fortran-90 and Matlab codes for computing the nonlocal dielectric susceptibilities of molecular liquids from molecular dynamics trajectory files. These codes can be used to analyze any molecular liquid and reads either .xyz or compressed .xtc molecular dynamics trajectory files. It can also compute distance-decomposed dielectric spectra.
A custom path integral molecular dynamics (PIMD) code written in Fortran-90 for studying nuclear quantum effects in water. The code performs classical molecular dynamics or links to SIESTA DFT package.